{
  "abstract": "Recent first-principles searches predict that a titanium vacancy in rocksalt TiC is not an empty octahedral site but can reconstruct through the formation of carbon Frenkel pairs and short C-C bonds. We determine the C 1s signatures of these local structures and assess whether they remain specific in the presence of disordered carbon. Site-resolved binding energies were calculated with a self-consistent core-hole method for an unreconstructed vacancy and four representative C-C-bonded reconstructions. The unreconstructed vacancy shifts its nearest-neighbour C 1s level by only -0.36 eV. In contrast, the largest positive shift in each reconstructed model ranges from 2.34 eV to 2.80 eV. The large shifts occur at carbon atoms participating in the reconstructed C-C network and correlate with markedly less negative Mulliken charges, providing candidate local fingerprints of vacancy reconstruction. However, an exploratory TiC/amorphous-C model shows that disordered carbon environments can extend into the same high-binding-energy range. Overall, the calculated shifts provide reference energies for experimental searches for reconstructed Ti vacancies in TiC.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.26003",
  "author_total": 2,
  "authors": [
    {
      "name": "Jakub Koch"
    },
    {
      "name": "Pavel Ondračka"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/e5k6gyry7dkn0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.26003",
  "fulltext_url": null,
  "id": "e5k6gyry7dkn0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.26003",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7214117213",
  "pdf_url": "https://arxiv.org/pdf/2609.26003",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-22",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/e5k6gyry7dkn0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:39Z",
      "native_id": "2609.26003",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.26003"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "C 1s core-level fingerprints of reconstructed titanium vacancies in titanium carbide",
  "title_text": "C 1s core-level fingerprints of reconstructed titanium vacancies in titanium carbide",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:39Z",
  "url": "https://research.draconitic.com/paper/e5k6gyry7dkn0",
  "venue": "arXiv",
  "versions": []
}